CIS- AND TRANS-5-ETHYL-4-METHYL-2-(2-BUTYL)-THIAZOLINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | CIS- AND TRANS-5-ETHYL-4-METHYL-2-(2-BUTYL)-THIAZOLINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 83418-54-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 73456809 |
| IUPAC Name | 2-butan-2-yl-5-ethyl-4-methyl-2,5-dihydro-1,3-thiazole |
| InChI | InChI=1S/C10H19NS/c1-5-7(3)10-11-8(4)9(6-2)12-10/h7,9-10H,5-6H2,1-4H3 |
| InChI Key | LHYBTGKZFCNGHT-UHFFFAOYSA-N |
| Canonical SMILES | CCC1C(=NC(S1)C(C)CC)C |
| Molecular Formula | C10H19NS |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 185.329 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 177.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y A A B A A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A A A A A H A Q A A A A A D Q j F Q A S C A A I A A A g g A Q A g B A A A A A B A A B A A A A A w A A A A A A I g g A A A A A A A A A A g A A A A A A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 37.7 |
| Monoisotopic Mass | 185.124 |
| Exact Mass | 185.124 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9680 |
| Human Intestinal Absorption | HIA+ | 0.9541 |
| Caco-2 Permeability | Caco2+ | 0.5313 |
| P-glycoprotein Substrate | Non-substrate | 0.7495 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6911 |
| Non-inhibitor | 0.9069 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8192 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5995 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8101 |
| CYP450 2D6 Substrate | Non-substrate | 0.7901 |
| CYP450 3A4 Substrate | Non-substrate | 0.6830 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6245 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6516 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7414 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5142 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9408 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9902 |
| Non-inhibitor | 0.9505 | |
| AMES Toxicity | Non AMES toxic | 0.6262 |
| Carcinogens | Non-carcinogens | 0.7342 |
| Fish Toxicity | High FHMT | 0.8638 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9518 |
| Honey Bee Toxicity | High HBT | 0.6901 |
| Biodegradation | Not ready biodegradable | 0.9828 |
| Acute Oral Toxicity | III | 0.4809 |
| Carcinogenicity (Three-class) | Non-required | 0.4803 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7690 | LogS |
| Caco-2 Permeability | 1.3187 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6331 | LD50, mol/kg |
| Fish Toxicity | 1.4483 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9873 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolines |
| Subclass | Thiazolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiazolines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-thiazoline - Ketimine - Azacycle - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. |
From ClassyFire